PubChemLite - 371130-31-3 (C24H26BrNO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCOC)C3=CC=C(C=C3)Br)/O)OC(C)C

InChI

InChI=1S/C24H26BrNO5/c1-14(2)31-19-10-7-17(13-15(19)3)22(27)20-21(16-5-8-18(25)9-6-16)26(11-12-30-4)24(29)23(20)28/h5-10,13-14,21,27H,11-12H2,1-4H3/b22-20+

InChIKey

GAXJNXMYEVZJAO-LSDHQDQOSA-N

Compound name

(4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	488.10671	208.6
[M+Na]+	510.08865	217.4
[M-H]-	486.09215	218.1
[M+NH4]+	505.13325	219.9
[M+K]+	526.06259	205.6
[M+H-H2O]+	470.09669	206.1
[M+HCOO]-	532.09763	223.0
[M+CH3COO]-	546.11328	233.0
[M+Na-2H]-	508.07410	203.2
[M]+	487.09888	229.7
[M]-	487.09998	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.10671

208.6

[M+Na]+

510.08865

217.4

[M-H]-

486.09215

218.1

[M+NH4]+

505.13325

219.9

[M+K]+

526.06259

205.6

[M+H-H2O]+

470.09669

206.1

[M+HCOO]-

532.09763

223.0

[M+CH3COO]-

546.11328

233.0

[M+Na-2H]-

508.07410

203.2

[M]+

487.09888

229.7

[M]-

487.09998

229.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

371130-31-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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